============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 11 0.840 4.374 6.598 -7.885 -99.200 -91.000 PHE 20 1.000 1.663 0.553 -2.601 -99.200 -91.000 TYR 25 0.840 6.603 0.292 -0.586 -99.200 -91.000 HIS 29 0.900 -0.152 -3.929 -3.052 -99.200 -91.000 HIS 33 0.900 -3.167 -6.922 -5.626 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eogA13 GLY 1 HA2 0.00 -0.02 0.11 -0.51 4.01 3.59 2eogA13 GLY 1 HA3 0.00 -0.02 0.18 -0.51 4.01 3.66 2eogA13 SER 2 H 0.00 0.13 0.03 -0.55 8.46 8.08 2eogA13 SER 2 HA 0.00 0.05 0.53 -0.75 4.49 4.31 2eogA13 SER 2 HB2 0.00 -0.00 0.06 -0.04 3.95 3.97 2eogA13 SER 2 HB3 0.00 -0.03 0.14 -0.04 3.93 4.00 2eogA13 SER 3 H -0.00 0.20 0.22 -0.55 8.46 8.33 2eogA13 SER 3 HA 0.00 0.00 0.37 -0.75 4.49 4.11 2eogA13 SER 3 HB2 -0.01 0.04 0.05 -0.04 3.95 3.99 2eogA13 SER 3 HB3 -0.00 0.05 0.15 -0.04 3.93 4.09 2eogA13 GLY 4 H 0.00 0.12 0.16 -0.55 8.43 8.16 2eogA13 GLY 4 HA2 0.00 0.01 0.23 -0.51 4.01 3.74 2eogA13 GLY 4 HA3 0.00 0.09 0.49 -0.51 4.01 4.09 2eogA13 SER 5 H 0.01 0.19 0.07 -0.55 8.46 8.17 2eogA13 SER 5 HA 0.00 0.18 0.96 -0.75 4.49 4.89 2eogA13 SER 5 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 2eogA13 SER 5 HB3 0.00 0.05 -0.04 -0.04 3.93 3.90 2eogA13 SER 6 H 0.00 0.26 0.08 -0.55 8.46 8.27 2eogA13 SER 6 HA 0.02 0.10 0.80 -0.75 4.49 4.66 2eogA13 SER 6 HB2 0.01 -0.02 -0.02 -0.04 3.95 3.88 2eogA13 SER 6 HB3 0.01 0.12 -0.07 -0.04 3.93 3.95 2eogA13 GLY 7 H 0.01 0.11 -0.01 -0.55 8.43 7.99 2eogA13 GLY 7 HA2 -0.01 0.14 0.44 -0.51 4.01 4.08 2eogA13 GLY 7 HA3 -0.01 -0.09 0.32 -0.51 4.01 3.72 2eogA13 VAL 8 H -0.01 0.04 0.16 -0.55 8.24 7.88 2eogA13 VAL 8 HA -0.01 0.27 0.75 -0.75 4.13 4.39 2eogA13 VAL 8 HB -0.01 -0.05 0.03 -0.04 2.12 2.05 2eogA13 VAL 8 HG13 -0.01 0.01 0.04 -0.04 0.97 0.98 2eogA13 VAL 8 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 2eogA13 LYS 9 H 0.00 -0.11 0.04 -0.55 8.42 7.80 2eogA13 LYS 9 HA 0.01 0.14 0.39 -0.75 4.32 4.11 2eogA13 LYS 9 HB2 0.04 -0.08 0.12 -0.04 1.87 1.90 2eogA13 LYS 9 HB3 0.11 -0.04 0.04 -0.04 1.79 1.86 2eogA13 LYS 9 HG2 0.06 0.01 -0.10 -0.04 1.46 1.38 2eogA13 LYS 9 HG3 0.04 0.09 0.05 -0.04 1.46 1.60 2eogA13 LYS 9 HD2 -0.01 -0.08 0.06 -0.04 1.69 1.61 2eogA13 LYS 9 HD3 -0.01 0.05 -0.03 -0.04 1.68 1.64 2eogA13 LYS 9 HE2 0.01 0.09 -0.03 -0.04 2.99 3.02 2eogA13 LYS 9 HE3 -0.00 -0.21 0.02 -0.04 2.99 2.76 2eogA13 PRO 10 HA -0.14 0.19 0.43 -0.51 4.44 4.41 2eogA13 PRO 10 HB2 -0.61 0.01 0.02 -0.04 2.28 1.66 2eogA13 PRO 10 HB3 -0.19 0.07 0.13 -0.04 2.02 1.99 2eogA13 PRO 10 HG2 -0.31 -0.01 0.01 -0.04 2.03 1.68 2eogA13 PRO 10 HG3 -0.10 0.06 0.07 -0.04 2.03 2.02 2eogA13 PRO 10 HD2 0.05 0.06 0.24 -0.04 3.68 4.00 2eogA13 PRO 10 HD3 -0.03 0.20 0.21 -0.04 3.65 3.99 2eogA13 TYR 11 H 0.06 0.05 -0.45 -0.55 8.29 7.40 2eogA13 TYR 11 HA 0.03 0.27 0.77 -0.75 4.56 4.88 2eogA13 TYR 11 HB2 0.12 0.12 -0.04 -0.04 3.06 3.22 2eogA13 TYR 11 HB3 0.02 -0.02 0.06 -0.04 2.98 3.00 2eogA13 TYR 11 HD2 0.04 0.10 -0.12 -0.04 7.15 7.13 2eogA13 TYR 11 HE2 0.03 0.06 -0.10 -0.04 6.85 6.80 2eogA13 GLY 12 H 0.07 0.39 -0.42 -0.55 8.43 7.93 2eogA13 GLY 12 HA2 0.17 -0.03 0.56 -0.51 4.01 4.20 2eogA13 GLY 12 HA3 0.07 0.05 0.26 -0.51 4.01 3.89 2eogA13 CYS 13 H 0.29 0.27 0.23 -0.55 8.50 8.75 2eogA13 CYS 13 HA 0.13 0.06 0.38 -0.75 4.58 4.40 2eogA13 CYS 13 HB2 0.29 0.12 0.12 -0.04 2.97 3.47 2eogA13 CYS 13 HB3 0.24 -0.24 0.35 -0.04 2.97 3.27 2eogA13 SER 14 H 0.07 0.18 0.17 -0.55 8.46 8.34 2eogA13 SER 14 HA 0.04 0.19 0.65 -0.75 4.49 4.62 2eogA13 SER 14 HB2 0.03 -0.03 0.16 -0.04 3.95 4.06 2eogA13 SER 14 HB3 0.02 0.02 0.17 -0.04 3.93 4.09 2eogA13 GLU 15 H 0.06 -0.03 -0.57 -0.55 8.60 7.51 2eogA13 GLU 15 HA -0.05 0.26 0.87 -0.75 4.29 4.61 2eogA13 GLU 15 HB2 -0.05 -0.13 -0.01 -0.04 2.09 1.86 2eogA13 GLU 15 HB3 -0.40 0.07 -0.06 -0.04 1.99 1.57 2eogA13 GLU 15 HG2 -0.01 -0.04 -0.28 -0.04 2.34 1.97 2eogA13 GLU 15 HG3 -0.07 0.01 -0.05 -0.04 2.34 2.18 2eogA13 CYS 16 H 0.08 -0.19 0.12 -0.55 8.50 7.96 2eogA13 CYS 16 HA 0.01 0.27 0.96 -0.75 4.58 5.06 2eogA13 CYS 16 HB2 0.12 0.06 0.03 -0.04 2.97 3.14 2eogA13 CYS 16 HB3 0.06 0.04 -0.06 -0.04 2.97 2.97 2eogA13 GLY 17 H 0.13 -0.19 0.24 -0.55 8.43 8.06 2eogA13 GLY 17 HA2 0.04 0.29 0.41 -0.51 4.01 4.24 2eogA13 GLY 17 HA3 0.03 0.19 0.99 -0.51 4.01 4.71 2eogA13 LYS 18 H 0.10 0.11 0.34 -0.55 8.42 8.42 2eogA13 LYS 18 HA -0.14 0.27 0.99 -0.75 4.32 4.68 2eogA13 LYS 18 HB2 -0.01 -0.09 0.14 -0.04 1.87 1.87 2eogA13 LYS 18 HB3 -0.53 0.08 0.09 -0.04 1.79 1.39 2eogA13 LYS 18 HG2 -0.01 0.07 -0.21 -0.04 1.46 1.27 2eogA13 LYS 18 HG3 -0.04 0.03 -0.01 -0.04 1.46 1.40 2eogA13 LYS 18 HD2 -0.33 -0.06 0.14 -0.04 1.69 1.40 2eogA13 LYS 18 HD3 -0.10 0.04 0.02 -0.04 1.68 1.61 2eogA13 LYS 18 HE2 -0.06 0.03 0.02 -0.04 2.99 2.94 2eogA13 LYS 18 HE3 -0.51 -0.02 0.04 -0.04 2.99 2.46 2eogA13 ALA 19 H -0.56 0.26 0.22 -0.55 8.40 7.78 2eogA13 ALA 19 HA -0.02 0.11 0.93 -0.75 4.34 4.61 2eogA13 ALA 19 HB3 -0.14 0.01 -0.01 -0.04 1.41 1.23 2eogA13 PHE 20 H 0.13 0.18 0.03 -0.55 8.34 8.13 2eogA13 PHE 20 HA -0.18 0.14 0.62 -0.75 4.62 4.45 2eogA13 PHE 20 HB2 -0.03 0.04 -0.04 -0.04 3.15 3.08 2eogA13 PHE 20 HB3 -0.21 -0.04 0.07 -0.04 3.06 2.84 2eogA13 PHE 20 HD2 -0.66 -0.00 -0.24 -0.04 7.28 6.33 2eogA13 PHE 20 HE2 -0.36 -0.04 -0.12 -0.04 7.38 6.82 2eogA13 PHE 20 HZ -1.35 0.02 -0.02 -0.04 7.32 5.93 2eogA13 ARG 21 H 0.14 0.23 0.11 -0.55 8.46 8.38 2eogA13 ARG 21 HA 0.20 0.18 0.78 -0.75 4.34 4.74 2eogA13 ARG 21 HB2 0.07 -0.00 0.05 -0.04 1.90 1.98 2eogA13 ARG 21 HB3 0.11 0.03 0.09 -0.04 1.80 1.98 2eogA13 ARG 21 HG2 0.10 0.00 0.21 -0.04 1.67 1.95 2eogA13 ARG 21 HG3 0.08 0.01 0.08 -0.04 1.67 1.80 2eogA13 ARG 21 HD2 0.06 -0.00 0.04 -0.04 3.22 3.28 2eogA13 ARG 21 HD3 0.05 0.02 0.05 -0.04 3.22 3.31 2eogA13 SER 22 H 0.07 0.13 -0.38 -0.55 8.46 7.73 2eogA13 SER 22 HA -0.26 0.16 0.57 -0.75 4.49 4.21 2eogA13 SER 22 HB2 0.02 0.21 -0.14 -0.04 3.95 4.00 2eogA13 SER 22 HB3 0.11 -0.05 -0.05 -0.04 3.93 3.90 2eogA13 LYS 23 H -0.64 0.23 0.10 -0.55 8.42 7.55 2eogA13 LYS 23 HA -0.73 0.14 0.40 -0.75 4.32 3.38 2eogA13 LYS 23 HB2 -0.13 0.10 0.13 -0.04 1.87 1.92 2eogA13 LYS 23 HB3 -0.14 -0.10 0.21 -0.04 1.79 1.72 2eogA13 LYS 23 HG2 -0.03 -0.00 -0.12 -0.04 1.46 1.27 2eogA13 LYS 23 HG3 0.03 0.01 -0.02 -0.04 1.46 1.44 2eogA13 LYS 23 HD2 0.09 0.05 -0.01 -0.04 1.69 1.78 2eogA13 LYS 23 HD3 0.21 0.03 0.02 -0.04 1.68 1.89 2eogA13 LYS 23 HE2 0.02 -0.06 0.04 -0.04 2.99 2.95 2eogA13 LYS 23 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 2eogA13 SER 24 H -0.12 0.16 0.04 -0.55 8.46 7.99 2eogA13 SER 24 HA -0.05 0.07 0.32 -0.75 4.49 4.08 2eogA13 SER 24 HB2 -0.05 0.08 0.03 -0.04 3.95 3.98 2eogA13 SER 24 HB3 -0.05 0.03 0.11 -0.04 3.93 3.98 2eogA13 TYR 25 H -0.01 -0.04 -0.84 -0.55 8.29 6.85 2eogA13 TYR 25 HA -0.04 0.06 0.33 -0.75 4.56 4.16 2eogA13 TYR 25 HB2 -0.03 -0.11 0.01 -0.04 3.06 2.89 2eogA13 TYR 25 HB3 0.02 0.09 0.06 -0.04 2.98 3.11 2eogA13 TYR 25 HD2 0.08 -0.05 0.06 -0.04 7.15 7.20 2eogA13 TYR 25 HE2 0.09 0.02 -0.00 -0.04 6.85 6.92 2eogA13 LEU 26 H -0.21 0.52 0.08 -0.55 8.37 8.22 2eogA13 LEU 26 HA -1.30 0.02 0.40 -0.75 4.35 2.72 2eogA13 LEU 26 HB2 -0.33 0.03 0.15 -0.04 1.64 1.45 2eogA13 LEU 26 HB3 -0.16 0.04 0.21 -0.04 1.64 1.70 2eogA13 LEU 26 HG -0.10 -0.05 -0.27 -0.04 1.64 1.17 2eogA13 LEU 26 HD13 -0.29 0.04 -0.02 -0.04 0.93 0.62 2eogA13 LEU 26 HD23 0.08 -0.01 -0.09 -0.04 0.89 0.84 2eogA13 ILE 27 H -0.11 0.36 -0.13 -0.55 8.25 7.83 2eogA13 ILE 27 HA -0.04 0.00 0.40 -0.75 4.18 3.79 2eogA13 ILE 27 HB -0.03 0.14 0.12 -0.04 1.89 2.07 2eogA13 ILE 27 HG12 -0.01 0.03 0.01 -0.04 1.49 1.48 2eogA13 ILE 27 HG13 -0.04 -0.01 -0.03 -0.04 1.21 1.09 2eogA13 ILE 27 HG23 -0.02 0.01 -0.07 -0.04 0.93 0.81 2eogA13 ILE 27 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.76 2eogA13 ILE 28 H -0.02 0.54 -0.22 -0.55 8.25 8.01 2eogA13 ILE 28 HA -0.00 0.02 0.37 -0.75 4.18 3.81 2eogA13 ILE 28 HB 0.13 0.16 0.08 -0.04 1.89 2.22 2eogA13 ILE 28 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.43 2eogA13 ILE 28 HG13 -0.00 0.11 0.12 -0.04 1.21 1.39 2eogA13 ILE 28 HG23 0.05 -0.01 0.04 -0.04 0.93 0.96 2eogA13 ILE 28 HD13 -0.03 -0.04 -0.16 -0.04 0.88 0.60 2eogA13 HIS 29 H -0.02 0.40 -0.60 -0.55 8.41 7.65 2eogA13 HIS 29 HA -0.05 0.13 0.78 -0.75 4.63 4.74 2eogA13 HIS 29 HB2 0.06 -0.03 0.06 -0.04 3.26 3.32 2eogA13 HIS 29 HB3 -0.43 0.12 0.20 -0.04 3.20 3.05 2eogA13 HIS 29 HD2 0.06 -0.01 -0.16 -0.04 6.97 6.81 2eogA13 HIS 29 HE1 0.08 0.02 0.01 -0.04 7.75 7.82 2eogA13 MET 30 H -0.04 0.39 0.07 -0.55 8.47 8.34 2eogA13 MET 30 HA 0.04 0.06 0.70 -0.75 4.52 4.57 2eogA13 MET 30 HB2 -0.00 -0.01 0.20 -0.04 2.15 2.30 2eogA13 MET 30 HB3 0.05 0.01 -0.00 -0.04 2.03 2.04 2eogA13 MET 30 HG2 0.18 -0.05 -0.05 -0.04 2.63 2.66 2eogA13 MET 30 HG3 -0.00 0.06 -0.18 -0.04 2.56 2.40 2eogA13 MET 30 HE3 0.07 -0.01 -0.06 -0.04 2.10 2.07 2eogA13 ARG 31 H -0.03 0.64 0.22 -0.55 8.46 8.74 2eogA13 ARG 31 HA -0.01 0.04 0.34 -0.75 4.34 3.95 2eogA13 ARG 31 HB2 -0.02 0.00 0.07 -0.04 1.90 1.92 2eogA13 ARG 31 HB3 -0.02 -0.07 0.11 -0.04 1.80 1.78 2eogA13 ARG 31 HG2 -0.02 -0.11 -0.06 -0.04 1.67 1.44 2eogA13 ARG 31 HG3 -0.04 -0.02 -0.08 -0.04 1.67 1.49 2eogA13 ARG 31 HD2 -0.03 0.05 -0.16 -0.04 3.22 3.04 2eogA13 ARG 31 HD3 -0.03 0.09 -0.60 -0.04 3.22 2.64 2eogA13 THR 32 H -0.11 -0.05 -1.24 -0.55 8.28 6.32 2eogA13 THR 32 HA -0.06 0.09 0.41 -0.75 4.39 4.08 2eogA13 THR 32 HB -0.13 -0.04 -0.06 -0.04 4.32 4.05 2eogA13 THR 32 HG23 -0.07 -0.01 -0.04 -0.04 1.22 1.06 2eogA13 HIS 33 H -0.25 0.20 0.00 -0.55 8.41 7.82 2eogA13 HIS 33 HA -0.07 -0.05 0.34 -0.75 4.63 4.10 2eogA13 HIS 33 HB2 -0.07 0.14 0.23 -0.04 3.26 3.52 2eogA13 HIS 33 HB3 -0.04 -0.04 -0.01 -0.04 3.20 3.06 2eogA13 HIS 33 HD2 -0.06 -0.08 0.07 -0.04 6.97 6.86 2eogA13 HIS 33 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.69 2eogA13 THR 34 H 0.06 0.28 -0.32 -0.55 8.28 7.75 2eogA13 THR 34 HA 0.02 0.13 0.91 -0.75 4.39 4.70 2eogA13 THR 34 HB 0.02 -0.01 -0.10 -0.04 4.32 4.19 2eogA13 THR 34 HG23 0.02 -0.00 -0.03 -0.04 1.22 1.17 2eogA13 GLY 35 H 0.01 0.07 0.07 -0.55 8.43 8.03 2eogA13 GLY 35 HA2 0.00 -0.05 0.31 -0.51 4.01 3.76 2eogA13 GLY 35 HA3 -0.00 0.26 0.76 -0.51 4.01 4.51 2eogA13 GLU 36 H 0.00 0.20 0.20 -0.55 8.60 8.45 2eogA13 GLU 36 HA -0.00 0.11 0.65 -0.75 4.29 4.30 2eogA13 GLU 36 HB2 0.00 -0.02 -0.03 -0.04 2.09 2.01 2eogA13 GLU 36 HB3 0.00 -0.01 0.10 -0.04 1.99 2.03 2eogA13 GLU 36 HG2 -0.00 -0.02 0.12 -0.04 2.34 2.39 2eogA13 GLU 36 HG3 -0.00 0.12 -0.46 -0.04 2.34 1.95 2eogA13 LYS 37 H 0.00 0.09 0.13 -0.55 8.42 8.08 2eogA13 LYS 37 HA 0.00 0.05 0.37 -0.75 4.32 3.99 2eogA13 LYS 37 HB2 0.00 -0.04 0.08 -0.04 1.87 1.87 2eogA13 LYS 37 HB3 0.00 0.10 -0.03 -0.04 1.79 1.82 2eogA13 LYS 37 HG2 -0.00 -0.04 0.09 -0.04 1.46 1.46 2eogA13 LYS 37 HG3 0.00 -0.01 0.04 -0.04 1.46 1.46 2eogA13 LYS 37 HD2 0.00 0.01 0.04 -0.04 1.69 1.69 2eogA13 LYS 37 HD3 0.00 0.05 0.08 -0.04 1.68 1.77 2eogA13 LYS 37 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 2eogA13 LYS 37 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 2eogA13 PRO 38 HA 0.00 0.07 0.50 -0.51 4.44 4.51 2eogA13 PRO 38 HB2 0.00 0.02 0.03 -0.04 2.28 2.30 2eogA13 PRO 38 HB3 0.00 0.02 0.13 -0.04 2.02 2.13 2eogA13 PRO 38 HG2 0.00 0.01 0.17 -0.04 2.03 2.17 2eogA13 PRO 38 HG3 0.00 0.02 0.11 -0.04 2.03 2.11 2eogA13 PRO 38 HD2 0.00 0.04 0.22 -0.04 3.68 3.90 2eogA13 PRO 38 HD3 0.00 0.13 0.20 -0.04 3.65 3.94 2eogA13 SER 39 H 0.00 0.21 0.25 -0.55 8.46 8.37 2eogA13 SER 39 HA 0.00 0.14 0.91 -0.75 4.49 4.79 2eogA13 SER 39 HB2 0.00 0.04 0.03 -0.04 3.95 3.98 2eogA13 SER 39 HB3 0.00 -0.03 0.09 -0.04 3.93 3.95 2eogA13 GLY 40 H 0.00 0.06 0.14 -0.55 8.43 8.08 2eogA13 GLY 40 HA2 0.00 0.04 0.41 -0.51 4.01 3.95 2eogA13 GLY 40 HA3 0.00 0.01 0.36 -0.51 4.01 3.87 2eogA13 PRO 41 HA 0.00 0.09 0.43 -0.51 4.44 4.45 2eogA13 PRO 41 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 2eogA13 PRO 41 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2eogA13 PRO 41 HG2 0.00 0.03 -0.03 -0.04 2.03 2.00 2eogA13 PRO 41 HG3 0.00 0.02 0.04 -0.04 2.03 2.06 2eogA13 PRO 41 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 2eogA13 PRO 41 HD3 0.00 0.15 0.19 -0.04 3.65 3.95 2eogA13 SER 42 H 0.00 0.09 0.15 -0.55 8.46 8.16 2eogA13 SER 42 HA 0.00 0.20 0.91 -0.75 4.49 4.86 2eogA13 SER 42 HB2 0.00 -0.03 0.14 -0.04 3.95 4.02 2eogA13 SER 42 HB3 0.00 -0.01 0.00 -0.04 3.93 3.88 2eogA13 SER 43 H 0.00 0.20 0.25 -0.55 8.46 8.36 2eogA13 SER 43 HA 0.00 0.14 0.54 -0.75 4.49 4.41 2eogA13 SER 43 HB2 0.00 -0.07 0.14 -0.04 3.95 3.98 2eogA13 SER 43 HB3 0.00 0.11 -0.23 -0.04 3.93 3.77 2eogA13 GLY 44 H -0.00 0.09 0.07 -0.55 8.43 8.04 2eogA13 GLY 44 HA2 -0.00 0.06 0.22 -0.51 4.01 3.78 2eogA13 GLY 44 HA3 -0.00 0.13 0.26 -0.51 4.01 3.89